Minority-Serving Institutions Cyberinfrastructure Institute

Welcome to TeraGrid

Scott Lathrop, TeraGrid Director of Education, Outreach and Training

lathrop@mcs.anl.gov

University of Chicago and Argonne National Laboratory

January 30, 2006

TeraGrid Objectives

• Deep Science: Enabling Terascale Science–Make Science More Productive through an integrated set of very-high capability resources.

• Wide Impact: Empowering communities–Bring TeraGrid capabilities to the broad science community.

• Open Infrastructure, Open Partnership–Provide a coordinated, general purpose, reliable set of services and resources.

Science and Engineering Impact

Center for Analysis and Prediction of Storms predicted the occurrence of storms within 20 miles and 30 minutes of where and when they actually happened, and they did it 24 hours in advance.

SPICE explores translocation of a DNA molecule through the nano-sized pore of a channel protein winning the SC HPC Analytics Challenge award.

Compact Muon Solenoid Experiment is looking for the Higgs Boson particles thought to be responsible for mass, and to find supersymmetry, for String theory.

Largest-ever simulation of blood flow through the human arterial tree. The simulation included 55 arteries and 27 bifurcation, accounting for every artery in the human body larger than two millimeters in diameter.

Researchers running applications in nanoelectronics, nanomechanics, and bionanointerface submit jobs via the nanoHUB science gateway. NEMO3D models the largest quantum dot simulation ever—21 million atoms.

Exploring the mechanism that controls when a gene triggers expression of a protein and when that expression is held back using Lactose metabolism in E. coli.

Education ImpactNanoHub Harnesses TeraGrid for Education

Nanohub is used by undergraduate and graduate students in dozens of courses.

Linked Environments for Atmospheric Discovery (LEAD)

Howard University and Millersville University are deploying education materials through LEAD.

SC05-09 Education Programs

Year-long professional development and curriculum development with educators across the country.

National Computational Science Institute

Community Engagement

• Providing resources for research and education• Collaborating on Science Gateway community portals• Offering workshops, seminars, and conferences• Involving 2- and 4-year colleges and universities

including MSIs and EPSCoR schools• Engaging non-traditional HPC communities including

humanities, arts, and social sciences• Connecting new sites and resources• We need your help to drive the evolution of TeraGrid

June 12-15 – TeraGrid All Hands Meeting

Indianapolis, Indiana

TeraGrid Approach

HeterogeneousResources at Autonomous

Resource Provider Sites

Local Value-Added User Environment

CTSS Computational Environment “Service”

• A single point of contact for user assistance.• A common allocation process that includes a currency usable across all systems• A common access service and environment on all platforms, allowing users to readily move from

machine to machine. Learn Once; Run Anywhere.• Services to assist users in harnessing the right TeraGrid platforms for each part of their

work, ranging from tightly-coupled applications (MPICH-G2) to workflow (Condor-G, GridShell), file staging (GridFTP/RFT) and remote file I/O (GPFS), supported by common authentication (GSI), and in 2006 Web services via GT4.

• New capabilities driven by tight feedback loop with users via surveys and hands-on projects.• Science gateways provide portals with common definitions, interfaces, desktop applications, peer grids.

TeraGrid User Portal

– Information services:•Documentation, training, real time consulting

•Notification (news, MOTDs, next downtimes, etc.)

•Resources info, calendars, cross-site run scheduling

•Network information

– Access to data collections

– Remote vis (interactive)

– Account services•Allocation requests•Allocation management & usage reporting

•Accounts management

– Interactive services•Job launching•File transfers•Linear workflow•Data mining

Provides user capabilities in one place:

ANL/UC IU NCSA ORNL PSC Purdue SDSC TACC

ComputationalResources

Itanium 2(0.5 TF)

IA-32(0.5 TF)

Itanium2(0.2 TF)

IA-32(2.0 TF)

Itanium2(10.7 TF)

SGI SMP (7.0 TF)

Dell Xeon(17.2TF)

IBM p690(2TF)

Condor Flock(1.1TF)

IA-32 (0.3 TF)

XT3 (10 TF)

TCS (6 TF)

Marvel(0.3 TF)

Hetero(1.7 TF)

IA-32(11 TF)

Itanium2(4.4 TF)

Power4+(15.6 TF)

Blue Gene(5.7 TF)

IA-32(6.3 TF)

Online Storage 20 TB 32 TB 1140 TB 1 TB 300 TB 26 TB 1400 TB 50 TB

Mass Storage 1.2 PB 5 PB 2.4 PB 1.3 PB 6 PB 2 PB

DataCollections

5 Col.

>3.7 TB

URL/DB/GridFTP

> 30 Col.

URL/SRB/DB/GridFTP

4 Col.

100GB-6TB

SRB/Portal/OPeNDAP

>70 Col.

>1 PB

GFS/SRB/DB/GridFTP

4 Col.

2.35 TB

SRB/Web Services/URL

Instruments Proteomics

X-ray Cryst.

SNS and HFIR Facilities

VisualizationResourcesRI: Remote Interact

RB: Remote Batch

RC: RI/Collab

RI, RC, RB

IA-32, 96

GeForce

6600GT

RB

SGI Prism, 32 graphics pipes; IA-32

RI, RB

IA-32 + Quadro4 980 XGL

RB

IA-32, 48 Nodes

RB RI, RC, RB

UltraSPARC IV, 512GB SMP, 16 gfx cards

TeraGrid Resources

Over 100 TeraFlops in Computing Resources

Science Gateways – Portals Tailored to Science Community Needs

• Increasing investment by communities to address their cyberinfrastructure needs– TeraGrid capabilities– Resources– Users – from expert to K-12– Software stacks, policies

• Three common forms:– Web-based Portals – Application programs running

on users' machines accessing services in TeraGrid

– Coordinated access points enabling users to move seamlessly between TeraGrid and other grids.

Technical Approach

Biomedical and Biology, Building Biomedical Communities

OG

CE

Sc

ien

ce

Po

rta

l

OGCE Portletswith ContainerOGCE Portletswith Container

Apache JetspeedInternal ServicesApache JetspeedInternal Services

ServiceAPI

ServiceAPI

GridProtocols

GridServiceStubs

GridServiceStubs

RemoteContentServices

RemoteContentServices

RemoteContentServersHTTP

GridService

s

Java

Co

G K

it

LocalPortal

Services

LocalPortal

Services

Grid Resources

Open Source Tools

Build standard portals to meet the domain requirements of the biology communitiesDevelop federated databases to be replicated and shared across TeraGrid

Workflow Composer

Current Science GatewaysScience Gateway Prototype Discipline

Linked Environments for Atmospheric Discovery (LEAD)

Atmospheric

National Virtual Observatory (NVO) Astronomy

Network for Computational Nanotechnology (NCN) and “nanoHUB”

Nanotechnology

Open Life Sciences Gateway Biomedicine and Biology

Biology and Biomedical Science Gateway Biomedicine and Biology

Neutron Science Instrument Gateway Physics

Grid Analysis Environment High-Energy Physics

Transportation System Decision Support Homeland Security

Groundwater/Flood Modeling Environmental

Science Grid [GrPhyN/ivDGL/Grid3] Multiple

Gateways Under the Hood: LEAD, Workflows and Web Services

•Providing tools that are needed to make accurate predictions of tornados and hurricanes•Data exploration and Grid workflow

August 2005 Charlie Catlett (catlett@mcs.anl.gov)Data Collections

Instruments & Sensors

Colleagues

Data Collections

Science/Education Portal

Indiana University

National Center for Supercomputing Applications

Oak Ridge National Laboratory

Pittsburgh Supercomputing Center

Purdue University

San Diego Supercomputer Center Texas Advanced Computing Center

The University of Chicago / Argonne National Laboratory

TeraGrid Resource Providers

Benefits to MSICI2

• comprehensive cyberinfrastructure to enable discovery in science and engineering

• access to advanced computing systems, vast data collections, and remote instruments and sensor arrays

• education and mentoring programs to connect and broaden scientific communities

RequestingTeraGrid Allocations

Physics15%

Materials5%

Biology26%

Math1%

GEO4%

Social Science

s

Astronomy9%

CS/Eng7%

ENG12%

Chem21%

The Development Allocations Committee (DAC) accepts requests to develop applications, to experiment with TeraGrid platforms, or to use TeraGrid systems as part of classroom instruction.

The MSICI2 may apply to DAC for a community allocation to simplify access to TeraGrid resources.

Participate in Education Programs• Professional development for and with faculty and teachers • Development and dissemination of resources including

software, curricular materials, and lesson plans • Mentoring of students in science, technology, engineering, math• SC05-09 Education Programs

– TeraGrid Team is promoting a multi-year Education Program– Provide continuity and sustained integration of computational

science education within undergraduate education• Partnerships to leverage successful programs including:

– National Computational Science Institute– Computational Science Education Reference Desk - NSDL– Engaging People in Cyberinfrastructure– Minority Serving Institution Network– Open Science Grid– Global Grid Forum

SC05-09 Education Programs• Year-long, multi-year Education Programs for sustained

integration of HPC and computational science into undergraduate science, technology, engineering and mathematics (STEM) classrooms

• Faculty, administrators, and students across STEM fields with emphasis on 2-and4-year MSIs and EPSCoR schools

• Secondary teachers collaborating with faculty• Hands-on experiences for the faculty and students at SC• Week-long regionally distributed summer workshops for

professional development and curriculum development• Institutional visits to participating institutions throughout the year

to support teaching, learning, and sustained change• National dissemination via NSDL, publications, textbooks, and

presentations

http://development.shodor.org/~dtanase/ncsi2/map8.php

Training Opportunities for You

• Hands-on training on topics from introductory to advanced applications of grid computing.

• Training venues include live workshops, Access Grid sessions, and on-line tutorials

• Coordination of training opportunities across TeraGrid and other national programs– NSF Middleware Initiative (NMI)– National Microbial Pathogen Data Resource

(NMPDR)– Cyberinfrastructure Partnerships (CIP)

Connecting to TeraGrid• Procedures for adding sites

to TeraGrid are being developed

• Sites run Coordinated TeraGrid Software and Services (CTSS) for interoperability

• Aspects to Consider–Providing community resources–Support for users–Allocations of resources–Network capacity

For More Information

Scott Lathrop

lathrop@mcs.anl.gov

www.teragrid.orgwww.eotepic.org

www.computationalscience.orgsc06.supercomp.org

www.opensciencegrid.org

Gateways Under the Hood: Open Life Science Gateway and Web Services

• OLSG integrates four components:– Tools from National Microbial Pathogen Data Resource

(http://www.nmpdr.org) and TheSeed (http://theseed.uchicago.edu/FIG/index.cgi)

– Open bioinformatics tools and data– Web Services– TeraGrid resources

• Providing:– Web-based access for account administration, trivial access to resources,

and documentation.– Web service based access to tools, including:

•Taverna, Kepler, other workflow tools•Microsoft Development Environment•Open Source Web Service Toolkits:

– SOAP::Lite [perl], ZSI [python], Apache Axis [c/java]• Bioinformatics toolkits such as BioPerl and BioPython

– Data access• TeraGrid presentation requested at for February NIH meeting• http://lsgw.mcs.anl.gov/